GENERAL INFO

Title: /84 84_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475864
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H22BN4O2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -825.881124640 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5761 2.8702 1.2180 4.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6144 -103.8258 -111.9679 -10.4780 1.7288 1.5116

JOB |

Energies

Energy Value Units
SCF Done: -825.881124640 Eh
Zero-point correction 0.344300 Eh
Thermal correction to Energy 0.364015 Eh
Thermal correction to Enthalpy 0.364959 Eh
Thermal correction to Gibbs Free Energy 0.297218 Eh
Sum of electronic and zero-point Energies -825.536824 Eh
Sum of electronic and thermal Energies -825.517110 Eh
Sum of electronic and thermal Enthalpies -825.516166 Eh
Sum of electronic and thermal Free Energies -825.583907 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5761 2.8702 1.2180 4.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6144 -103.8258 -111.9679 -10.4780 1.7288 1.5116

JOB |

Energies

Energy Value Units
SCF Done: -826.783841068 Eh

Energy Value Units
HF -826.7838411 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5881 2.7742 1.0268 3.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0855 -104.8283 -113.0099 -10.7160 1.5253 1.6140

Report data Creative Commons License
This HTML file Creative Commons License